1-isonicotinoyl-4-propyl thiosemicarbazide | 94646-91-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-isonicotinoyl-4-propyl thiosemicarbazide
• 英文别名: 1-Isonicotinoyl-4-propylthiosemicarbazid；1-Isonicotinoyl-4-propyl-thiosemicarbazide；1-propyl-3-(pyridine-4-carbonylamino)thiourea
• CAS: 94646-91-0
• 化学式: C₁₀H₁₄N₄OS
• mdl: MFCD00123806
• 分子量: 238.313
• InChiKey: LBAMMENXMKNADG-UHFFFAOYSA-N

物化性质

• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  98.1
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-isonicotinoyl-4-propyl thiosemicarbazide 在 potassium carbonate 、 caesium carbonate 作用下， 以 水 、 乙腈 为溶剂， 反应 32.0h， 生成 N-(4-propan-2-ylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
  参考文献：
  名称：

  Narrow SAR in odorant sensing Orco receptor agonists

  摘要：

  The systematic exploration of a series of triazole-based agonists of the cation channel insect odorant receptor is reported. The structure-activity relationships of independent sections of the molecules are examined. Very small changes to the compound structure were found to exert a large impact on compound activity. Optimal substitutions were combined using a 'mix-and-match' strategy to produce best-in-class compounds that are capable of potently agonizing odorant receptor activity and may form the basis for the identification of a new mode of insect behavior modification. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.081
• 作为产物：
  描述：

  异烟肼 、 异氰酸丙酯 反应 0.25h， 生成 1-isonicotinoyl-4-propyl thiosemicarbazide
  参考文献：
  名称：

  Narrow SAR in odorant sensing Orco receptor agonists

  摘要：

  The systematic exploration of a series of triazole-based agonists of the cation channel insect odorant receptor is reported. The structure-activity relationships of independent sections of the molecules are examined. Very small changes to the compound structure were found to exert a large impact on compound activity. Optimal substitutions were combined using a 'mix-and-match' strategy to produce best-in-class compounds that are capable of potently agonizing odorant receptor activity and may form the basis for the identification of a new mode of insect behavior modification. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.081

文献信息

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  DOI：10.1080/07391102.2024.2319678

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  DOI：10.1021/jm00292a035

  日期：1971.10
• Pyridine-Based 1,2,4-Triazolo-Tethered Indole Conjugates Potentially Affecting TNKS and PI3K in Colorectal Cancer
  作者：Prasanna A. Yakkala、Samir R. Panda、Vegi G. M. Naidu、Syed Shafi、Ahmed Kamal

  DOI：10.1021/acsmedchemlett.2c00475

  日期：2023.3.9